Molecule

ID:122567

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₃
Molecular Mass
247.24992
Exact Mass
247.09569129
Charge
0
InChI
InChI=1S/C12H13N3O3/c1-18-11(16)7-4-8-15-12(17)9-5-2-3-6-10(9)13-14-15/h2-3,5-6H,4,7-8H2,1H3
InChIKey
RGWUXRWFVZUABA-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CCCn1nnc2c(c1=O)cccc2
Isomeric Smiles
n1n(c(=O)c2c(n1)cccc2)CCCC(=O)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.1622117
LogD (pH = 7.4)
2.1622117
Log P
2.1622117
Molar Refractivity
68.3859
Polarizability
24.14091
Polar Surface Area
71.33
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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